CID 64449273

1-(4-methoxybenzyl)-5-methyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C13H14N2O3
SMILES
CC1=C(C=NN1CC2=CC=C(C=C2)OC)C(=O)O
InChI
InChI=1S/C13H14N2O3/c1-9-12(13(16)17)7-14-15(9)8-10-3-5-11(18-2)6-4-10/h3-7H,8H2,1-2H3,(H,16,17)
InChIKey
BBBMQQSAIQNHDX-UHFFFAOYSA-N
Compound name
1-[(4-methoxyphenyl)methyl]-5-methylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.10045 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.10773 155.5
[M+Na]+ 269.08967 167.9
[M+NH4]+ 264.13427 161.8
[M+K]+ 285.06361 164.5
[M-H]- 245.09317 156.6
[M+Na-2H]- 267.07512 161.5
[M]+ 246.09990 157.4
[M]- 246.10100 157.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.